CID 515821

N1-((1s,2s,4s)-1-benzyl-2-hydroxy-5-phenyl-4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}pentyl)-n2-{[(4-isopropyl-1,3-thiazol-2-yl)methoxy]carbonyl}-l-valinamide

Structural Information

Molecular Formula
C36H45N5O6S2
SMILES
CC(C)C1=CSC(=N1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C36H45N5O6S2/c1-23(2)30-21-48-32(39-30)20-47-36(45)41-33(24(3)4)34(43)40-29(16-26-13-9-6-10-14-26)31(42)17-27(15-25-11-7-5-8-12-25)38-35(44)46-19-28-18-37-22-49-28/h5-14,18,21-24,27,29,31,33,42H,15-17,19-20H2,1-4H3,(H,38,44)(H,40,43)(H,41,45)/t27-,29-,31-,33-/m0/s1
InChIKey
XZGGZXSUFLLDSF-GKHPIFDXSA-N
Compound name
(4-propan-2-yl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

707.2811 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.28838 259.9
[M+Na]+ 730.27032 254.1
[M-H]- 706.27382 267.1
[M+NH4]+ 725.31492 256.7
[M+K]+ 746.24426 252.6
[M+H-H2O]+ 690.27836 250.9
[M+HCOO]- 752.27930 264.6
[M+CH3COO]- 766.29495 275.9
[M+Na-2H]- 728.25577 253.2
[M]+ 707.28055 266.2
[M]- 707.28165 266.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.